2-(4-bromophenyl)-N-methyl-2-octoxyethanamine

C17H28BrNO — CID 63476270

IUPAC2-(4-bromophenyl)-N-methyl-2-octoxyethanamine
SMILESCCCCCCCCOC(CNC)c1ccc(Br)cc1
InChIInChI=1S/C17H28BrNO/c1-3-4-5-6-7-8-13-20-17(14-19-2)15-9-11-16(18)12-10-15/h9-12,17,19H,3-8,13-14H2,1-2H3
InChIKeyCETCGBDSJVHRKE-UHFFFAOYSA-N
MW342.32 g/mol
LogP5.09
Rot. Bonds11

About 2-(4-bromophenyl)-N-methyl-2-octoxyethanamine

2-(4-bromophenyl)-N-methyl-2-octoxyethanamine (PubChem CID 63476270) has the molecular formula C17H28BrNO and a molecular weight of 342.32 g/mol. Its IUPAC name is 2-(4-bromophenyl)-N-methyl-2-octoxyethanamine.

Molecular Properties

Compound Name2-(4-bromophenyl)-N-methyl-2-octoxyethanamine
PubChem CID63476270
Molecular FormulaC17H28BrNO
Molecular Weight342.32 g/mol
Exact Mass341.14
IUPAC Name2-(4-bromophenyl)-N-methyl-2-octoxyethanamine
SMILESCCCCCCCCOC(CNC)c1ccc(Br)cc1
InChIInChI=1S/C17H28BrNO/c1-3-4-5-6-7-8-13-20-17(14-19-2)15-9-11-16(18)12-10-15/h9-12,17,19H,3-8,13-14H2,1-2H3
InChIKeyCETCGBDSJVHRKE-UHFFFAOYSA-N
XLogP5.09
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.32
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(4-bromophenyl)-2-(2-butoxyethoxy)-N-methylethanamine
CID 62110378
2-hexoxy-N-methyl-2-phenylethanamine
CID 55036294
2-(4-bromophenyl)-2-(2-ethoxyethoxy)-N-methylethanamine
CID 55036521
2-(4-bromophenyl)-2-(3-methoxypropoxy)-N-methylethanamine
CID 62106281
N-[2-(4-bromophenyl)-2-pentoxyethyl]-2-methylpropan-2-amine
CID 63475206
2-(4-methoxyphenyl)-N-methyl-2-pentoxyethanamine
CID 62110727
2-(4-bromophenyl)-2-heptoxyethanamine
CID 63459731
2-(3-bromophenyl)-2-butoxy-N-methylethanamine
CID 62107473
2-(4-bromophenyl)-2-(2-ethylhexoxy)-N-methylethanamine
CID 63474642
2-(4-bromophenyl)-2-(2-cyclopropylethoxy)-N-methylethanamine
CID 106204927
2-hexoxy-2-(3-methoxyphenyl)-N-methylethanamine
CID 55036389
1-(4-bromophenyl)-1-heptoxypropan-2-amine
CID 63460089

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-N-methyl-2-octoxyethanamine?
The IUPAC name of 2-(4-bromophenyl)-N-methyl-2-octoxyethanamine (CID 63476270) is 2-(4-bromophenyl)-N-methyl-2-octoxyethanamine.
What is the SMILES notation for 2-(4-bromophenyl)-N-methyl-2-octoxyethanamine?
The canonical SMILES for 2-(4-bromophenyl)-N-methyl-2-octoxyethanamine is CCCCCCCCOC(CNC)c1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenyl)-N-methyl-2-octoxyethanamine?
The InChIKey is CETCGBDSJVHRKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28BrNO/c1-3-4-5-6-7-8-13-20-17(14-19-2)15-9-11-16(18)12-10-15/h9-12,17,19H,3-8,13-14H2,1-2H3.
What are the key properties of 2-(4-bromophenyl)-N-methyl-2-octoxyethanamine?
2-(4-bromophenyl)-N-methyl-2-octoxyethanamine has a molecular weight of 342.32 g/mol, XLogP of 5.09, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-N-methyl-2-octoxyethanamine is sourced from PubChem (CID 63476270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).